SCHEMBL4918973

SCHEMBL4918973

CC(C)(N)CCn1cnc2ccc([N+](=O)[O-])cc21

nearest known ligand 0.50

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PKM P14618 3/20 0.50
FGFR1 P11362 2/20 0.49
L3MBTL1 Q9Y468 2/20 0.47
ALDH1A1 P00352 5/20 0.44
MAPT P10636 4/20 0.42
HTT P42858 3/20 0.42
MAPK1 P28482 2/20 0.42
POLB P06746 1/20 0.42
CYP3A4 P08684 1/20 0.40
NAMPT P43490 1/20 0.40
XDH P47989 1/20 0.40
SMN1; SMN2 Q16637 4/20 0.40
GAA P10253 1/20 0.40
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
ALOX5 P09917 1/20 0.40

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL19911402 0.84 PKM (0.54) PKMFGFR1L3MBTL1ALDH1A1MAPT
SCHEMBL19911383 0.82 LMNA (0.54) PKMFGFR1L3MBTL1ALDH1A1MAPT
SCHEMBL7030954 0.81 PKM (0.54) PKMFGFR1L3MBTL1ALDH1A1MAPT
SCHEMBL19911390 0.81 FGFR1 (0.56) PKMFGFR1L3MBTL1ALDH1A1MAPT
SCHEMBL9040862 0.80 PKM (0.53) PKMFGFR1L3MBTL1ALDH1A1MAPT
SCHEMBL19911394 0.78 FGFR1 (0.56) PKMFGFR1L3MBTL1ALDH1A1MAPT
SCHEMBL19911405 0.77 FGFR1 (0.52) PKMFGFR1L3MBTL1ALDH1A1MAPT
SCHEMBL2847738 0.77 PKM (0.81) PKMFGFR1ALDH1A1HTTKMT2A
SCHEMBL28307007 0.77 MTNR1A (0.49) PKMFGFR1L3MBTL1ALDH1A1MAPT
SCHEMBL1489409 0.76 L3MBTL1 (0.66) PKMFGFR1L3MBTL1ALDH1A1MAPT

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080103138-A1 Beta-agonists, methods for the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-05-01 US disclosed
US-20080103138-A1 Beta-agonists, methods for the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-05-01 US disclosed
US-20070112033-A1 N-(3-{2-[3-(6-amino-benzimidazol-1-yl)-1,1-dimethyl-propylamino]-1-hydroxy-ethyl}-phenyl)-benzenesulphonamide; beta(3)-Adrenoceptor agonists; antidiabetic, obesity, insulin resistance BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-05-17 US disclosed
US-20070112033-A1 N-(3-{2-[3-(6-amino-benzimidazol-1-yl)-1,1-dimethyl-propylamino]-1-hydroxy-ethyl}-phenyl)-benzenesulphonamide; beta(3)-Adrenoceptor agonists; antidiabetic, obesity, insulin resistance BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-05-17 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20080103138-A1 Beta-agonists, methods for the preparation thereof and their use as pharmaceutical compositions ADRB1, ADRB3, ADRB2 PKM 1789/4885FGFR1 1716/4885L3MBTL1 4037/4885
US-20070112033-A1 N-(3-{2-[3-(6-amino-benzimidazol-1-yl)-1,1-dimethyl-propylamino]-1-hydroxy-ethyl}-phenyl)-benzenesulphonamide; beta(3)-Adrenoceptor agonists; antidiabetic, obesity, insulin resistance ADRB3, ADRB1, ADRA1B PKM 1614/4885FGFR1 782/4885L3MBTL1 2389/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.